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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Feb-2021	/CarbonTetraChloride Py	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-248.260564474; Eh
	18-Feb-2021	/Benzene TS_Decomp	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.506865806; Eh
	29-Jul-2021	i222105+i121102-i34310a+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-185.22639368; eV
	29-Jul-2021	i222202+i130101-i352302+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-183.32124425; eV
	29-Jul-2021	i222105+i121101-i343109+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-184.64710188; eV
	29-Jul-2021	i230101+i101101-i331101+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-168.68706415; eV
	29-Jul-2021	i230101+i100101-i330101+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-160.87110621; eV
	27-Jul-2021	Nb7O22_2H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-10.35533864; Eh
	18-Feb-2021	/CarbonTetraChloride Py_Add_Prod	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.500179929; Eh
	18-Feb-2021	/Benzene TS_Py_Addition	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.485675983; Eh

Results 59691-59700 of 104128 (Search time: 0.036 seconds).